Search for dissertations about: "self-interaction error SIE ."

Found 2 swedish dissertations containing the words self-interaction error SIE ..

  2. 1. Studies of Self-interaction Corrections in Density Functional Theory

    Author : Guangde Tu; Olav Vahtras; Trygve Helgaker; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; Teoretisk kemi;

    Abstract : The self-interaction error (SIE) in density functional theory (DFT) appears from the fact that the residual self-interaction in the Coulomb part and that in the exchange part do not cancel each other exactly. This error is responsible for the unphysical orbital energies of DFT and the failure to reproduce the potential energy curves of several physical processes. READ MORE

  4. 2. Biomimetic Transition Metal Catalysts : Insights from Theoretical Modeling

    Author : Adam Johannes Johansson; Per E. M. Siegbahn; Margareta R. A. Blomberg; Per-Ola Norrby; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Catalysis; biomimetic; copper; non-heme iron; heme iron; O2 cleavage; H-atom transfer; radical chemistry; redox chemistry; thermo chemistry; entropy calculations; quantum chemistry; spin states; density functional theory DFT ; self-interaction error SIE .; Chemical physics; Kemisk fysik; kemisk fysik; Chemical Physics;

    Abstract : The scientific interest in the chemistry of synthetic transition metal complexes is motivated by at least two arguments:1.These can be regarded as models of biological transition metal complexes, e.g. metalloenzymes, whose functions can be difficult to reveal in detail due to their complexity. READ MORE